5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine

C21H18F3N5 — CID 52936255

IUPAC5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
SMILESCc1cnc2[nH]cc(Cc3ccc(NCc4cnccc4C(F)(F)F)nc3)c2c1
InChIInChI=1S/C21H18F3N5/c1-13-6-17-15(11-29-20(17)28-8-13)7-14-2-3-19(26-9-14)27-12-16-10-25-5-4-18(16)21(22,23)24/h2-6,8-11H,7,12H2,1H3,(H,26,27)(H,28,29)
InChIKeyKTKBODCUVKNYRU-UHFFFAOYSA-N
MW397.40 g/mol
LogP4.88
Rot. Bonds5

About 5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine

5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine (PubChem CID 52936255) has the molecular formula C21H18F3N5 and a molecular weight of 397.40 g/mol. Its IUPAC name is 5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
PubChem CID52936255
Molecular FormulaC21H18F3N5
Molecular Weight397.40 g/mol
Exact Mass397.15
IUPAC Name5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine
SMILESCc1cnc2[nH]cc(Cc3ccc(NCc4cnccc4C(F)(F)F)nc3)c2c1
InChIInChI=1S/C21H18F3N5/c1-13-6-17-15(11-29-20(17)28-8-13)7-14-2-3-19(26-9-14)27-12-16-10-25-5-4-18(16)21(22,23)24/h2-6,8-11H,7,12H2,1H3,(H,26,27)(H,28,29)
InChIKeyKTKBODCUVKNYRU-UHFFFAOYSA-N
XLogP4.88
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
The IUPAC name of 5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine (CID 52936255) is 5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine.
What is the SMILES notation for 5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
The canonical SMILES for 5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine is Cc1cnc2[nH]cc(Cc3ccc(NCc4cnccc4C(F)(F)F)nc3)c2c1.
What is the InChIKey of 5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
The InChIKey is KTKBODCUVKNYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5/c1-13-6-17-15(11-29-20(17)28-8-13)7-14-2-3-19(26-9-14)27-12-16-10-25-5-4-18(16)21(22,23)24/h2-6,8-11H,7,12H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine?
5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine has a molecular weight of 397.40 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyridin-2-amine is sourced from PubChem (CID 52936255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).